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| CAS No.: | 533-30-2 |
|---|---|
| Name: | 6-Aminobenzothiazole |
| Molecular Structure: | |
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|
|
| Formula: | C7H6N2S |
| Molecular Weight: | 150.204 |
| Synonyms: | Benzothiazole,6-amino- (6CI,7CI,8CI);(Benzothiazol-6-yl)amine;1,3-Benzothiazol-6-amine;6-Aminobenzothiazole;Benzo[d]thiazol-6-amine;NSC 170647; |
| EINECS: | 208-559-4 |
| Density: | 1.383 g/cm3 |
| Melting Point: | 87-91 °C(lit.) |
| Boiling Point: | 323.1 °C at 760 mmHg |
| Flash Point: | 149.2 °C |
| Solubility: | Slightly soluble in water. |
| Appearance: | orange solid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36-36/37/39-22 |
| PSA: | 67.15000 |
| LogP: | 2.45970 |
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| Conditions | Yield |
|---|---|
| With hydrogen In methanol; ethyl acetate at 80℃; for 0.333333h; Flow reactor; Green chemistry; chemospecific reaction; | 94% |
| With copper(II) phthalocyanine; hydrazine hydrate In ethylene glycol at 100℃; for 2h; chemoselective reaction; | 93% |
| With hydrogenchloride; iron In ethanol; water for 1h; Reflux; | 91.7% |
| Conditions | Yield |
|---|---|
| With 1-methyl-pyrrolidin-2-one; H2SiEt2; DBN at 150℃; under 37503.8 Torr; for 24h; | 35% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; tin In ethanol for 1h; Heating; | 6% |
| Conditions | Yield |
|---|---|
| With palladium Hydrogenation; | |
| With sulfuric acid Electrolysis; | |
| With hydrogenchloride; tin; acetic acid |
- 533-30-2
1,3-benzothiazol-6-amine
| Conditions | Yield |
|---|---|
| With hydrogenchloride; tin |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 99 percent / anhydrous potassium fluoride / 18-crown-6-acetonitrile complex / acetonitrile / 4 h / Heating 2: 6 percent / tin, conc. hydrochloric acid / ethanol / 1 h / Heating View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: HNO3; H2SO4 2: iron-powder; aqueous acetic acid View Scheme | |
| Multi-step reaction with 2 steps 1: HNO3; concentrated H2SO4 2: palladium; aqueous methanol. HCl / Hydrogenation View Scheme | |
| Multi-step reaction with 2 steps 1: sulfuric acid; nitric acid / 0 - 20 °C 2: hydrogenchloride; iron / ethanol / 0.67 h / Sonication View Scheme | |
| Multi-step reaction with 2 steps 1: sulfuric acid; nitric acid / 12 h / 0 - 20 °C 2: iron; acetic acid / ethanol / 3 h / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: nitric acid 2: tin(ll) chloride View Scheme |
- 28620-12-4
6-nitro-2(3H)-benzothiazolone
- 533-30-2
1,3-benzothiazol-6-amine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: PCl5; POCl3 2: tin; aqueous HCl; acetic acid View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: aqueous H2SO4 / Diazotization.anschliessend Erwaermen 2: PCl5; POCl3 3: tin; aqueous HCl; acetic acid View Scheme |
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Specification
The 6-Aminobenzothiazole, with the CAS registry number 533-30-2, is also known as Benzothiazole, 6-amino-. It belongs to the product categories of Benzothiazole; Sulphur Derivatives; Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Thiazoles. Its EINECS registry number is 208-559-4. This chemical's molecular formula is C7H6N2S and molecular weight is 150.2. Its IUPAC name is called 1,3-benzothiazol-6-amine. The product should be sealed and stored in cool and dry place. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties of 6-Aminobenzothiazole: (1)ACD/LogP: 0.73; (2)ACD/LogD (pH 5.5): 0.73; (3)ACD/LogD (pH 7.4): 0.73; (4)ACD/BCF (pH 5.5): 2.1; (5)ACD/BCF (pH 7.4): 2.1; (6)ACD/KOC (pH 5.5): 59.04; (7)ACD/KOC (pH 7.4): 59.29; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.763; (12)Molar Refractivity: 44.8 cm3; (13)Molar Volume: 108.5 cm3; (14)Surface Tension: 70.2 dyne/cm; (15)Density: 1.383 g/cm3; (16)Flash Point: 149.2 °C; (17)Enthalpy of Vaporization: 56.5 kJ/mol; (18)Boiling Point: 323.1 °C at 760 mmHg; (19)Vapour Pressure: 0.000268 mmHg at 25°C.
Preparation: this chemical can be prepared by 6-nitro-benzothiazole. This reaction will need reagent Fe, aq. HCl and solvent ethanol. The reaction time is 20 min with reaction temperature of 90 °C. The yield is about 88%.
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Uses of 6-Aminobenzothiazole: it can be used to produce 2-(benzothiazol-6-ylamino)-benzoic acid. The yield is about 31%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C(C=C1N)SC=N2
(2)InChI: InChI=1S/C7H6N2S/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2
(3)InChIKey: FAYAYUOZWYJNBD-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 600mg/kg (600mg/kg) | Pharmaceutical Chemistry Journal Vol. 12, Pg. 1277, 1978. |